# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c2c
_database_code_depnum_ccdc_archive 'CCDC 1028041'
_audit_update_record             
;
2014-10-08 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H7 Cd N O5'
_chemical_formula_weight         369.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.5392(7)
_cell_length_b                   14.2336(4)
_cell_length_c                   7.7362(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.9570(10)
_cell_angle_gamma                90.00
_cell_volume                     2366.11(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5709
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      30.37

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    1.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6021
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         25.20
_reflns_number_total             2137
_reflns_number_gt                1999
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0270P)²+3.5251P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2137
_refine_ls_number_parameters     181
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0557
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.408212(8) 0.431948(12) 0.71286(2) 0.02464(9) Uani 1 1 d . . .
C1 C 0.27784(14) 0.4136(2) 0.4729(4) 0.0346(6) Uani 1 1 d . . .
H1 H 0.3010 0.4473 0.3970 0.042 Uiso 1 1 calc R . .
C2 C 0.21832(14) 0.3860(2) 0.4179(4) 0.0404(7) Uani 1 1 d . . .
H2 H 0.2017 0.4018 0.3076 0.048 Uiso 1 1 calc R . .
C3 C 0.18371(13) 0.3347(2) 0.5288(5) 0.0407(7) Uani 1 1 d . . .
H3 H 0.1436 0.3146 0.4947 0.049 Uiso 1 1 calc R . .
C4 C 0.21032(12) 0.31450(18) 0.6903(4) 0.0341(7) Uani 1 1 d . . .
C5 C 0.26978(12) 0.34460(19) 0.7388(4) 0.0315(6) Uani 1 1 d . . .
H5 H 0.2870 0.3304 0.8493 0.038 Uiso 1 1 calc R . .
C6 C 0.12595(13) 0.2913(2) 0.8665(5) 0.0396(7) Uani 1 1 d . . .
C7 C 0.11547(19) 0.3856(2) 0.8879(7) 0.0727(13) Uani 1 1 d U . .
H7 H 0.1443 0.4295 0.8542 0.087 Uiso 1 1 calc R . .
C8 C 0.0620(2) 0.4147(3) 0.9595(8) 0.0852(15) Uani 1 1 d U . .
H8 H 0.0550 0.4784 0.9765 0.102 Uiso 1 1 calc R . .
C9 C 0.01900(18) 0.3495(2) 1.0059(6) 0.0696(13) Uani 1 1 d U . .
H9 H -0.0178 0.3697 1.0500 0.083 Uiso 1 1 calc R . .
C10 C 0.02989(13) 0.25441(19) 0.9877(4) 0.0352(7) Uani 1 1 d . . .
C11 C 0.08398(12) 0.22402(17) 0.9158(4) 0.0274(6) Uani 1 1 d . . .
C12 C -0.01535(12) 0.18555(18) 1.0563(4) 0.0277(6) Uani 1 1 d . . .
C13 C 0.09849(11) 0.12156(17) 0.8906(3) 0.0236(5) Uani 1 1 d . . .
N1 N 0.30356(10) 0.39377(16) 0.6309(3) 0.0291(5) Uani 1 1 d . . .
O1 O 0.18092(9) 0.25801(13) 0.8058(3) 0.0426(5) Uani 1 1 d . . .
O2 O -0.06584(8) 0.21524(14) 1.1056(3) 0.0352(5) Uani 1 1 d . . .
O3 O 0.00038(8) 0.10047(12) 1.0717(2) 0.0269(4) Uani 1 1 d . . .
O4 O 0.08343(10) 0.08654(14) 0.7467(3) 0.0330(4) Uani 1 1 d . . .
O5 O 0.12623(9) 0.07625(12) 1.0125(3) 0.0304(4) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.228(2) 4_556 ?
Cd1 O5 2.301(2) 7_557 ?
Cd1 O2 2.3354(19) 8 ?
Cd1 N1 2.362(2) . ?
Cd1 O3 2.3762(17) 8 ?
Cd1 O3 2.5328(18) 7_557 ?
Cd1 C12 2.693(2) 8 ?
C1 N1 1.337(4) . ?
C1 C2 1.379(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.383(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(4) . ?
C4 O1 1.387(3) . ?
C5 N1 1.341(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.373(4) . ?
C6 O1 1.387(3) . ?
C6 C11 1.388(4) . ?
C7 C8 1.375(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.376(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(4) . ?
C10 C12 1.504(4) . ?
C11 C13 1.507(3) . ?
C12 O2 1.251(3) . ?
C12 O3 1.261(3) . ?
C12 Cd1 2.693(2) 8_456 ?
C13 O4 1.242(3) . ?
C13 O5 1.259(3) . ?
O2 Cd1 2.3354(19) 8_456 ?
O3 Cd1 2.3762(17) 8_456 ?
O3 Cd1 2.5328(18) 7_557 ?
O4 Cd1 2.228(2) 4_546 ?
O5 Cd1 2.301(2) 7_557 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 O5 87.04(7) 4_556 7_557 ?
O4 Cd1 O2 156.47(7) 4_556 8 ?
O5 Cd1 O2 112.51(7) 7_557 8 ?
O4 Cd1 N1 109.34(8) 4_556 . ?
O5 Cd1 N1 82.75(8) 7_557 . ?
O2 Cd1 N1 86.88(7) 8 . ?
O4 Cd1 O3 101.21(7) 4_556 8 ?
O5 Cd1 O3 138.36(7) 7_557 8 ?
O2 Cd1 O3 55.56(6) 8 8 ?
N1 Cd1 O3 130.08(7) . 8 ?
O4 Cd1 O3 92.05(7) 4_556 7_557 ?
O5 Cd1 O3 70.64(6) 7_557 7_557 ?
O2 Cd1 O3 82.89(7) 8 7_557 ?
N1 Cd1 O3 144.96(7) . 7_557 ?
O3 Cd1 O3 68.34(7) 8 7_557 ?
O4 Cd1 C12 129.09(8) 4_556 8 ?
O5 Cd1 C12 129.04(7) 7_557 8 ?
O2 Cd1 C12 27.65(7) 8 8 ?
N1 Cd1 C12 109.76(8) . 8 ?
O3 Cd1 C12 27.92(7) 8 8 ?
O3 Cd1 C12 73.22(7) 7_557 8 ?
N1 C1 C2 122.7(3) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 117.9(3) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 O1 121.9(3) . . ?
C5 C4 O1 117.5(3) . . ?
N1 C5 C4 121.8(3) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C7 C6 O1 121.7(3) . . ?
C7 C6 C11 121.7(3) . . ?
O1 C6 C11 116.4(2) . . ?
C6 C7 C8 119.5(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 C12 118.9(2) . . ?
C11 C10 C12 121.2(2) . . ?
C6 C11 C10 118.3(2) . . ?
C6 C11 C13 119.2(2) . . ?
C10 C11 C13 122.6(2) . . ?
O2 C12 O3 122.0(2) . . ?
O2 C12 C10 119.0(2) . . ?
O3 C12 C10 118.9(2) . . ?
O2 C12 Cd1 60.07(13) . 8_456 ?
O3 C12 Cd1 61.94(13) . 8_456 ?
C10 C12 Cd1 173.9(2) . 8_456 ?
O4 C13 O5 123.2(2) . . ?
O4 C13 C11 117.4(2) . . ?
O5 C13 C11 119.4(2) . . ?
C1 N1 C5 118.1(2) . . ?
C1 N1 Cd1 121.64(18) . . ?
C5 N1 Cd1 120.10(19) . . ?
C6 O1 C4 117.3(2) . . ?
C12 O2 Cd1 92.28(15) . 8_456 ?
C12 O3 Cd1 90.14(15) . 8_456 ?
C12 O3 Cd1 115.39(17) . 7_557 ?
Cd1 O3 Cd1 107.35(7) 8_456 7_557 ?
C13 O4 Cd1 104.87(17) . 4_546 ?
C13 O5 Cd1 123.44(16) . 7_557 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.9(5) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C2 C3 C4 O1 -175.4(3) . . . . ?
C3 C4 C5 N1 -0.4(4) . . . . ?
O1 C4 C5 N1 175.2(2) . . . . ?
O1 C6 C7 C8 -175.6(5) . . . . ?
C11 C6 C7 C8 -0.2(8) . . . . ?
C6 C7 C8 C9 -1.3(9) . . . . ?
C7 C8 C9 C10 2.5(9) . . . . ?
C8 C9 C10 C11 -2.3(7) . . . . ?
C8 C9 C10 C12 174.0(5) . . . . ?
C7 C6 C11 C10 0.4(6) . . . . ?
O1 C6 C11 C10 176.1(3) . . . . ?
C7 C6 C11 C13 -179.4(4) . . . . ?
O1 C6 C11 C13 -3.8(4) . . . . ?
C9 C10 C11 C6 0.8(5) . . . . ?
C12 C10 C11 C6 -175.4(3) . . . . ?
C9 C10 C11 C13 -179.4(3) . . . . ?
C12 C10 C11 C13 4.4(5) . . . . ?
C9 C10 C12 O2 10.0(5) . . . . ?
C11 C10 C12 O2 -173.8(3) . . . . ?
C9 C10 C12 O3 -165.9(4) . . . . ?
C11 C10 C12 O3 10.3(4) . . . . ?
C9 C10 C12 Cd1 -69.9(18) . . . 8_456 ?
C11 C10 C12 Cd1 106.3(17) . . . 8_456 ?
C6 C11 C13 O4 -85.6(3) . . . . ?
C10 C11 C13 O4 94.6(3) . . . . ?
C6 C11 C13 O5 92.7(3) . . . . ?
C10 C11 C13 O5 -87.1(3) . . . . ?
C2 C1 N1 C5 0.4(4) . . . . ?
C2 C1 N1 Cd1 175.2(2) . . . . ?
C4 C5 N1 C1 0.2(4) . . . . ?
C4 C5 N1 Cd1 -174.7(2) . . . . ?
O4 Cd1 N1 C1 73.4(2) 4_556 . . . ?
O5 Cd1 N1 C1 157.7(2) 7_557 . . . ?
O2 Cd1 N1 C1 -89.1(2) 8 . . . ?
O3 Cd1 N1 C1 -50.9(2) 8 . . . ?
O3 Cd1 N1 C1 -162.05(18) 7_557 . . . ?
C12 Cd1 N1 C1 -73.3(2) 8 . . . ?
O4 Cd1 N1 C5 -111.8(2) 4_556 . . . ?
O5 Cd1 N1 C5 -27.6(2) 7_557 . . . ?
O2 Cd1 N1 C5 85.6(2) 8 . . . ?
O3 Cd1 N1 C5 123.77(19) 8 . . . ?
O3 Cd1 N1 C5 12.7(3) 7_557 . . . ?
C12 Cd1 N1 C5 101.4(2) 8 . . . ?
C7 C6 O1 C4 -31.6(5) . . . . ?
C11 C6 O1 C4 152.8(3) . . . . ?
C3 C4 O1 C6 -65.0(4) . . . . ?
C5 C4 O1 C6 119.6(3) . . . . ?
O3 C12 O2 Cd1 2.7(3) . . . 8_456 ?
C10 C12 O2 Cd1 -173.1(2) . . . 8_456 ?
O2 C12 O3 Cd1 -2.6(3) . . . 8_456 ?
C10 C12 O3 Cd1 173.2(2) . . . 8_456 ?
O2 C12 O3 Cd1 -112.0(3) . . . 7_557 ?
C10 C12 O3 Cd1 63.8(3) . . . 7_557 ?
Cd1 C12 O3 Cd1 -109.35(12) 8_456 . . 7_557 ?
O5 C13 O4 Cd1 15.1(3) . . . 4_546 ?
C11 C13 O4 Cd1 -166.68(17) . . . 4_546 ?
O4 C13 O5 Cd1 -127.4(2) . . . 7_557 ?
C11 C13 O5 Cd1 54.3(3) . . . 7_557 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.101
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0724y7(cd)-yellow
_database_code_depnum_ccdc_archive 'CCDC 1028042'
_audit_update_record             
;
2014-10-08 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H16 Cd3 N2 O12'
_chemical_formula_weight         885.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Teragonal
_symmetry_space_group_name_H-M   I41/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   28.2519(3)
_cell_length_b                   28.2519(3)
_cell_length_c                   12.3144(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9829.0(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.30
_cell_measurement_theta_max      26.98

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6816
_exptl_absorpt_coefficient_mu    21.299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?



_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11068
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.92
_diffrn_reflns_theta_max         66.90
_reflns_number_total             4307
_reflns_number_gt                3530
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0523P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4307
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.138397(14) 0.548395(14) 0.08088(3) 0.01353(13) Uani 1 1 d . . .
Cd2 Cd 0.202231(14) 0.383763(13) -0.16146(3) 0.01287(13) Uani 1 1 d . . .
Cd3 Cd 0.243688(14) 0.455067(14) 0.10475(3) 0.01065(12) Uani 1 1 d . . .
C1 C -0.0758(2) 0.4677(2) -0.2932(5) 0.0158(13) Uani 1 1 d . . .
H1 H -0.1034 0.4822 -0.3173 0.019 Uiso 1 1 calc R . .
C2 C -0.0367(2) 0.4665(2) -0.3607(5) 0.0155(12) Uani 1 1 d . . .
H2 H -0.0384 0.4793 -0.4302 0.019 Uiso 1 1 calc R . .
C3 C 0.0048(2) 0.4464(2) -0.3247(5) 0.0166(13) Uani 1 1 d . . .
H3 H 0.0314 0.4453 -0.3691 0.020 Uiso 1 1 calc R . .
C4 C 0.0059(2) 0.4279(2) -0.2201(4) 0.0120(11) Uani 1 1 d . . .
C5 C -0.0345(2) 0.4285(2) -0.1574(4) 0.0129(12) Uani 1 1 d . . .
H5 H -0.0338 0.4150 -0.0886 0.015 Uiso 1 1 calc R . .
C6 C 0.0564(2) 0.3857(2) -0.0934(4) 0.0136(12) Uani 1 1 d . . .
C7 C 0.0306(2) 0.3443(2) -0.0792(5) 0.0212(14) Uani 1 1 d . . .
H7 H 0.0069 0.3359 -0.1280 0.025 Uiso 1 1 calc R . .
C8 C 0.0409(2) 0.3159(2) 0.0095(6) 0.0240(15) Uani 1 1 d . . .
H8 H 0.0234 0.2885 0.0214 0.029 Uiso 1 1 calc R . .
C9 C 0.0769(2) 0.3279(2) 0.0805(5) 0.0231(15) Uani 1 1 d . . .
H9 H 0.0841 0.3083 0.1388 0.028 Uiso 1 1 calc R . .
C10 C 0.1026(2) 0.3698(2) 0.0642(5) 0.0121(12) Uani 1 1 d . . .
C11 C 0.09173(19) 0.39939(19) -0.0235(4) 0.0096(11) Uani 1 1 d . . .
C12 C 0.1424(2) 0.3816(2) 0.1402(5) 0.0151(12) Uani 1 1 d . . .
C13 C 0.11625(18) 0.44623(19) -0.0418(4) 0.0091(11) Uani 1 1 d . . .
C14 C 0.2162(2) 0.8140(2) -0.0423(5) 0.0168(13) Uani 1 1 d . . .
H14 H 0.2309 0.8411 -0.0687 0.020 Uiso 1 1 calc R . .
C15 C 0.2150(2) 0.7749(2) -0.1064(5) 0.0191(13) Uani 1 1 d . . .
H15 H 0.2276 0.7759 -0.1761 0.023 Uiso 1 1 calc R . .
C16 C 0.1951(2) 0.7335(2) -0.0674(5) 0.0161(13) Uani 1 1 d . . .
H16 H 0.1938 0.7063 -0.1097 0.019 Uiso 1 1 calc R . .
C17 C 0.1768(2) 0.7342(2) 0.0382(5) 0.0148(12) Uani 1 1 d . . .
C18 C 0.1771(2) 0.7758(2) 0.0977(5) 0.0133(12) Uani 1 1 d . . .
H18 H 0.1634 0.7765 0.1663 0.016 Uiso 1 1 calc R . .
C19 C 0.1326(2) 0.6877(2) 0.1681(5) 0.0144(12) Uani 1 1 d . . .
C20 C 0.0912(2) 0.7135(2) 0.1756(5) 0.0206(14) Uani 1 1 d . . .
H20 H 0.0829 0.7349 0.1214 0.025 Uiso 1 1 calc R . .
C21 C 0.0623(2) 0.7069(2) 0.2645(6) 0.0230(14) Uani 1 1 d . . .
H21 H 0.0348 0.7248 0.2716 0.028 Uiso 1 1 calc R . .
C22 C 0.0740(2) 0.6739(2) 0.3440(5) 0.0210(14) Uani 1 1 d . . .
H22 H 0.0540 0.6693 0.4030 0.025 Uiso 1 1 calc R . .
C23 C 0.11560(19) 0.6476(2) 0.3353(5) 0.0124(12) Uani 1 1 d . . .
C24 C 0.14606(19) 0.65452(19) 0.2457(4) 0.0098(11) Uani 1 1 d . . .
C25 C 0.1260(2) 0.6113(2) 0.4208(5) 0.0144(12) Uani 1 1 d . . .
C26 C 0.1924(2) 0.6290(2) 0.2330(4) 0.0108(11) Uani 1 1 d . . .
N1 N -0.07479(17) 0.44820(17) -0.1936(4) 0.0135(10) Uani 1 1 d . . .
N2 N 0.19719(17) 0.81517(17) 0.0574(4) 0.0160(11) Uani 1 1 d . . .
O1 O 0.04970(14) 0.41358(17) -0.1852(3) 0.0208(10) Uani 1 1 d . . .
O2 O 0.14549(15) 0.35777(16) 0.2269(3) 0.0226(10) Uani 1 1 d . . .
O3 O 0.17043(16) 0.41337(18) 0.1129(4) 0.0289(11) Uani 1 1 d . . .
O4 O 0.14823(14) 0.44822(14) -0.1138(3) 0.0141(9) Uani 1 1 d . . .
O5 O 0.10142(15) 0.48053(14) 0.0128(3) 0.0174(9) Uani 1 1 d . . .
O6 O 0.16214(16) 0.69087(15) 0.0773(3) 0.0208(10) Uani 1 1 d . . .
O7 O 0.09886(16) 0.61098(16) 0.5037(3) 0.0237(10) Uani 1 1 d . . .
O8 O 0.15795(15) 0.58157(15) 0.4086(3) 0.0203(10) Uani 1 1 d . . .
O9 O 0.19413(16) 0.59266(17) 0.1756(4) 0.0250(10) Uani 1 1 d . . .
O10 O 0.22733(14) 0.64840(14) 0.2778(3) 0.0162(9) Uani 1 1 d . . .
O11 O 0.20762(14) 0.51898(14) 0.0382(3) 0.0132(8) Uani 1 1 d . . .
H2W H 0.2179 0.5390 0.0677 0.016 Uiso 1 1 d R . .
O12 O 0.24412(14) 0.43850(14) -0.0783(3) 0.0134(8) Uani 1 1 d . . .
H1W H 0.2703 0.4275 -0.0948 0.016 Uiso 1 1 d R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O11 2.189(4) . ?
Cd1 O2 2.214(4) 8_454 ?
Cd1 N1 2.273(5) 9_565 ?
Cd1 O9 2.324(4) . ?
Cd1 O5 2.339(4) . ?
Cd2 O12 2.200(4) . ?
Cd2 O7 2.292(5) 2_554 ?
Cd2 O10 2.312(4) 7_554 ?
Cd2 N2 2.328(5) 11 ?
Cd2 O4 2.447(4) . ?
Cd2 O8 2.507(4) 2_554 ?
Cd2 C25 2.744(6) 2_554 ?
Cd2 Cd3 3.4689(5) 8_454 ?
Cd3 O11 2.230(4) . ?
Cd3 O11 2.288(4) 2 ?
Cd3 O12 2.302(4) . ?
Cd3 O4 2.328(4) 2 ?
Cd3 O12 2.360(4) 2 ?
Cd3 O3 2.384(5) . ?
Cd3 Cd2 3.4688(5) 2 ?
C1 N1 1.345(8) . ?
C1 C2 1.383(9) . ?
C2 C3 1.376(9) . ?
C3 C4 1.391(8) . ?
C4 O1 1.369(7) . ?
C4 C5 1.378(8) . ?
C5 N1 1.344(8) . ?
C6 C11 1.375(8) . ?
C6 C7 1.389(9) . ?
C6 O1 1.390(7) . ?
C7 C8 1.387(9) . ?
C8 C9 1.384(9) . ?
C9 C10 1.402(9) . ?
C10 C11 1.400(8) . ?
C10 C12 1.502(8) . ?
C11 C13 1.511(8) . ?
C12 O3 1.243(7) . ?
C12 O2 1.265(7) . ?
C13 O5 1.252(7) . ?
C13 O4 1.267(7) . ?
C14 N2 1.340(8) . ?
C14 C15 1.359(9) . ?
C15 C16 1.384(9) . ?
C16 C17 1.399(8) . ?
C17 O6 1.380(7) . ?
C17 C18 1.385(8) . ?
C18 N2 1.342(8) . ?
C19 C20 1.380(9) . ?
C19 C24 1.393(8) . ?
C19 O6 1.399(7) . ?
C20 C21 1.378(9) . ?
C21 C22 1.393(9) . ?
C22 C23 1.392(8) . ?
C23 C24 1.413(8) . ?
C23 C25 1.500(8) . ?
C24 C26 1.503(8) . ?
C25 O8 1.241(7) . ?
C25 O7 1.277(7) . ?
C25 Cd2 2.744(6) 8_455 ?
C26 O9 1.247(7) . ?
C26 O10 1.257(7) . ?
N1 Cd1 2.273(5) 9_565 ?
N2 Cd2 2.328(5) 11_565 ?
O2 Cd1 2.214(4) 2 ?
O4 Cd3 2.328(4) 8_454 ?
O7 Cd2 2.292(5) 8_455 ?
O8 Cd2 2.507(4) 8_455 ?
O10 Cd2 2.312(4) 7 ?
O11 Cd3 2.288(4) 8_454 ?
O12 Cd3 2.360(4) 8_454 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Cd1 O2 118.82(15) . 8_454 ?
O11 Cd1 N1 150.37(16) . 9_565 ?
O2 Cd1 N1 90.78(17) 8_454 9_565 ?
O11 Cd1 O9 73.72(15) . . ?
O2 Cd1 O9 99.77(17) 8_454 . ?
N1 Cd1 O9 101.91(17) 9_565 . ?
O11 Cd1 O5 90.10(14) . . ?
O2 Cd1 O5 101.84(16) 8_454 . ?
N1 Cd1 O5 84.28(16) 9_565 . ?
O9 Cd1 O5 157.43(16) . . ?
O12 Cd2 O7 159.02(16) . 2_554 ?
O12 Cd2 O10 87.93(14) . 7_554 ?
O7 Cd2 O10 110.73(15) 2_554 7_554 ?
O12 Cd2 N2 111.20(16) . 11 ?
O7 Cd2 N2 81.10(17) 2_554 11 ?
O10 Cd2 N2 84.46(16) 7_554 11 ?
O12 Cd2 O4 72.58(14) . . ?
O7 Cd2 O4 86.78(15) 2_554 . ?
O10 Cd2 O4 155.05(13) 7_554 . ?
N2 Cd2 O4 116.70(15) 11 . ?
O12 Cd2 O8 115.13(14) . 2_554 ?
O7 Cd2 O8 54.38(15) 2_554 2_554 ?
O10 Cd2 O8 98.58(15) 7_554 2_554 ?
N2 Cd2 O8 133.64(16) 11 2_554 ?
O4 Cd2 O8 76.80(14) . 2_554 ?
O12 Cd2 C25 139.28(16) . 2_554 ?
O7 Cd2 C25 27.54(17) 2_554 2_554 ?
O10 Cd2 C25 106.73(16) 7_554 2_554 ?
N2 Cd2 C25 107.95(17) 11 2_554 ?
O4 Cd2 C25 80.34(15) . 2_554 ?
O8 Cd2 C25 26.85(16) 2_554 2_554 ?
O12 Cd2 Cd3 42.21(10) . 8_454 ?
O7 Cd2 Cd3 118.27(11) 2_554 8_454 ?
O10 Cd2 Cd3 113.02(10) 7_554 8_454 ?
N2 Cd2 Cd3 143.19(13) 11 8_454 ?
O4 Cd2 Cd3 42.08(9) . 8_454 ?
O8 Cd2 Cd3 77.74(10) 2_554 8_454 ?
C25 Cd2 Cd3 97.93(12) 2_554 8_454 ?
O11 Cd3 O11 105.42(13) . 2 ?
O11 Cd3 O12 78.88(14) . . ?
O11 Cd3 O12 166.86(14) 2 . ?
O11 Cd3 O4 160.35(14) . 2 ?
O11 Cd3 O4 88.16(14) 2 2 ?
O12 Cd3 O4 91.08(14) . 2 ?
O11 Cd3 O12 96.94(14) . 2 ?
O11 Cd3 O12 76.54(13) 2 2 ?
O12 Cd3 O12 115.65(13) . 2 ?
O4 Cd3 O12 72.07(14) 2 2 ?
O11 Cd3 O3 91.09(16) . . ?
O11 Cd3 O3 80.68(15) 2 . ?
O12 Cd3 O3 86.88(15) . . ?
O4 Cd3 O3 105.31(16) 2 . ?
O12 Cd3 O3 157.12(15) 2 . ?
O11 Cd3 Cd2 116.98(10) . 2 ?
O11 Cd3 Cd2 102.34(10) 2 2 ?
O12 Cd3 Cd2 86.20(10) . 2 ?
O4 Cd3 Cd2 44.78(10) 2 2 ?
O12 Cd3 Cd2 38.79(9) 2 2 ?
O3 Cd3 Cd2 149.05(12) . 2 ?
N1 C1 C2 121.4(5) . . ?
C3 C2 C1 119.8(6) . . ?
C2 C3 C4 118.3(6) . . ?
O1 C4 C5 125.2(5) . . ?
O1 C4 C3 115.0(5) . . ?
C5 C4 C3 119.6(5) . . ?
N1 C5 C4 121.5(5) . . ?
C11 C6 C7 122.6(5) . . ?
C11 C6 O1 116.6(5) . . ?
C7 C6 O1 120.6(5) . . ?
C8 C7 C6 118.4(6) . . ?
C9 C8 C7 120.7(6) . . ?
C8 C9 C10 119.8(6) . . ?
C11 C10 C9 120.1(5) . . ?
C11 C10 C12 120.8(5) . . ?
C9 C10 C12 119.1(5) . . ?
C6 C11 C10 118.3(5) . . ?
C6 C11 C13 119.1(5) . . ?
C10 C11 C13 122.6(5) . . ?
O3 C12 O2 124.7(6) . . ?
O3 C12 C10 118.0(5) . . ?
O2 C12 C10 117.3(5) . . ?
O5 C13 O4 125.5(5) . . ?
O5 C13 C11 116.4(5) . . ?
O4 C13 C11 118.1(5) . . ?
N2 C14 C15 122.8(6) . . ?
C14 C15 C16 119.7(6) . . ?
C15 C16 C17 117.4(5) . . ?
O6 C17 C18 124.8(5) . . ?
O6 C17 C16 114.9(5) . . ?
C18 C17 C16 120.1(5) . . ?
N2 C18 C17 120.6(5) . . ?
C20 C19 C24 122.7(5) . . ?
C20 C19 O6 121.7(5) . . ?
C24 C19 O6 115.4(5) . . ?
C21 C20 C19 118.9(6) . . ?
C20 C21 C22 120.6(6) . . ?
C23 C22 C21 120.2(6) . . ?
C22 C23 C24 120.0(5) . . ?
C22 C23 C25 118.4(5) . . ?
C24 C23 C25 121.5(5) . . ?
C19 C24 C23 117.5(5) . . ?
C19 C24 C26 119.3(5) . . ?
C23 C24 C26 123.1(5) . . ?
O8 C25 O7 122.0(6) . . ?
O8 C25 C23 121.4(5) . . ?
O7 C25 C23 116.5(5) . . ?
O8 C25 Cd2 65.9(3) . 8_455 ?
O7 C25 Cd2 56.1(3) . 8_455 ?
C23 C25 Cd2 172.5(4) . 8_455 ?
O9 C26 O10 125.2(5) . . ?
O9 C26 C24 119.2(5) . . ?
O10 C26 C24 115.4(5) . . ?
C5 N1 C1 119.3(5) . . ?
C5 N1 Cd1 119.1(4) . 9_565 ?
C1 N1 Cd1 121.5(4) . 9_565 ?
C14 N2 C18 119.2(5) . . ?
C14 N2 Cd2 120.0(4) . 11_565 ?
C18 N2 Cd2 120.7(4) . 11_565 ?
C4 O1 C6 123.0(4) . . ?
C12 O2 Cd1 109.2(4) . 2 ?
C12 O3 Cd3 157.1(4) . . ?
C13 O4 Cd3 129.7(4) . 8_454 ?
C13 O4 Cd2 125.4(3) . . ?
Cd3 O4 Cd2 93.14(13) 8_454 . ?
C13 O5 Cd1 132.7(4) . . ?
C17 O6 C19 120.9(5) . . ?
C25 O7 Cd2 96.3(4) . 8_455 ?
C25 O8 Cd2 87.3(3) . 8_455 ?
C26 O9 Cd1 134.5(4) . . ?
C26 O10 Cd2 130.3(4) . 7 ?
Cd1 O11 Cd3 128.85(18) . . ?
Cd1 O11 Cd3 105.57(16) . 8_454 ?
Cd3 O11 Cd3 104.52(15) . 8_454 ?
Cd2 O12 Cd3 126.57(18) . . ?
Cd2 O12 Cd3 99.00(15) . 8_454 ?
Cd3 O12 Cd3 100.05(15) . 8_454 ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        66.90
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.664
_refine_diff_density_min         -1.915
_refine_diff_density_rms         0.194
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c2c
_database_code_depnum_ccdc_archive 'CCDC 1034563'
_audit_update_record             
;
2014-11-17 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;
_audit_creation_date             2014-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C18 H11 Co N2 O5), 2(H2 O), H O'
_chemical_formula_sum            'C36 H27 Co2 N4 O13'
_chemical_formula_weight         841.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.9803(8)
_cell_length_b                   17.2195(7)
_cell_length_c                   9.2491(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.929(2)
_cell_angle_gamma                90.00
_cell_volume                     3366.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2142
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.07
_cell_measurement_theta_min      2.52
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS


_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8606
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.53
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                2376
_reflns_number_total             2999
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2999
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0504P)²+5.4577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1046
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H6(0.5)
3.a Free rotating group:
 O5(H5A,H5B), O6(H6)
3.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C24(H24), C12(H12), C14(H14), C16(H16), C19(H19), C21(H21),
 C25(H25), C26(H26), C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
N1 N 0.30331(13) -0.14042(16) 0.4069(3) 0.0280(6) Uani 1 d . . 1 . . .
C20 C 0.33060(17) -0.1840(2) 0.5266(4) 0.0347(8) Uani 1 d . . 1 . . .
H20 H 0.3622 -0.2187 0.5204 0.042 Uiso 1 calc . . 1 R . .
C24 C 0.31357(18) -0.1792(2) 0.6582(4) 0.0405(9) Uani 1 d . . 1 . . .
H24 H 0.3336 -0.2101 0.7398 0.049 Uiso 1 calc . . 1 R . .
O9 O 0.16621(11) 0.22850(13) 0.3111(3) 0.0344(6) Uani 1 d . . 1 . . .
C18 C 0.11379(16) 0.1953(2) 0.2446(4) 0.0298(8) Uani 1 d . . 1 . . .
Co1 Co 0.32001(2) 0.16180(2) 0.70403(5) 0.02376(15) Uani 1 d . . 1 . . .
O1 O 0.17516(11) 0.16754(14) 0.6109(3) 0.0381(6) Uani 1 d . . 1 . . .
O7 O 0.19131(11) -0.03313(13) 0.5588(2) 0.0316(6) Uani 1 d . . 1 . . .
N2 N 0.39047(12) 0.10057(16) 0.6503(3) 0.0296(6) Uani 1 d . . 1 . . .
O2 O 0.25555(10) 0.11431(14) 0.5435(3) 0.0334(6) Uani 1 d . . 1 . . .
C6 C 0.23800(15) -0.08408(18) 0.5449(4) 0.0262(7) Uani 1 d . . 1 . . .
C8 C 0.19670(15) 0.12552(18) 0.5301(4) 0.0254(7) Uani 1 d . . 1 . . .
C9 C 0.15265(14) 0.07793(18) 0.4089(3) 0.0232(7) Uani 1 d . . 1 . . .
O8 O 0.06937(13) 0.22808(15) 0.1554(3) 0.0520(7) Uani 1 d . . 1 . . .
C11 C 0.15149(15) -0.00175(18) 0.4276(4) 0.0259(7) Uani 1 d . . 1 . . .
C12 C 0.10972(16) -0.0493(2) 0.3260(4) 0.0351(8) Uani 1 d . . 1 . . .
H12 H 0.1095 -0.1027 0.3413 0.042 Uiso 1 calc . . 1 R . .
C13 C 0.11089(14) 0.11087(19) 0.2801(4) 0.0261(7) Uani 1 d . . 1 . . .
C14 C 0.06896(15) 0.0635(2) 0.1793(4) 0.0320(8) Uani 1 d . . 1 . . .
H14 H 0.0407 0.0852 0.0952 0.038 Uiso 1 calc . . 1 R . .
C16 C 0.25755(15) -0.09073(18) 0.4157(4) 0.0269(7) Uani 1 d . . 1 . . .
H16 H 0.2385 -0.0600 0.3329 0.032 Uiso 1 calc . . 1 R . .
C17 C 0.47688(15) 0.0213(2) 0.5314(4) 0.0302(8) Uani 1 d . . 1 . . .
C19 C 0.06859(16) -0.0159(2) 0.2023(4) 0.0359(9) Uani 1 d . . 1 . . .
H19 H 0.0402 -0.0470 0.1333 0.043 Uiso 1 calc . . 1 R . .
C21 C 0.26676(17) -0.1285(2) 0.6689(4) 0.0353(8) Uani 1 d . . 1 . . .
H21 H 0.2548 -0.1242 0.7575 0.042 Uiso 1 calc . . 1 R . .
C25 C 0.4754(2) 0.1001(2) 0.5358(6) 0.0575(13) Uani 1 d . . 1 . . .
H25 H 0.5033 0.1291 0.4977 0.069 Uiso 1 calc . . 1 R . .
C26 C 0.43465(19) -0.0178(2) 0.5931(6) 0.0552(13) Uani 1 d . . 1 . . .
H26 H 0.4350 -0.0718 0.5972 0.066 Uiso 1 calc . . 1 R . .
C27 C 0.39235(18) 0.0236(2) 0.6482(6) 0.0525(12) Uani 1 d . . 1 . . .
H27 H 0.3636 -0.0038 0.6858 0.063 Uiso 1 calc . . 1 R . .
C28 C 0.4327(2) 0.1372(2) 0.5969(6) 0.0662(15) Uani 1 d . . 1 . . .
H28 H 0.4336 0.1911 0.6008 0.079 Uiso 1 calc . . 1 R . .
O5 O 0.04633(15) 0.20027(17) 0.5729(4) 0.0554(8) Uani 1 d . . 1 . . .
H5A H 0.0157 0.1808 0.5059 0.083 Uiso 1 d . . 1 G . .
H5B H 0.0671 0.1642 0.6275 0.083 Uiso 1 d . . 1 G . .
O6 O 0.0000 0.3017(3) 0.7500 0.0769(14) Uani 1 d . . 2 S T P
H6 H -0.0156 0.2759 0.8096 0.115 Uiso 0.50 d . . 1 G . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C20 1.335(4) . ?
N1 Co1 2.042(3) 6 ?
N1 C16 1.340(4) . ?
C20 C24 1.370(5) . ?
C24 C21 1.373(5) . ?
O9 C18 1.282(4) . ?
O9 Co1 1.924(2) 7_556 ?
C18 O8 1.229(4) . ?
C18 C13 1.496(5) . ?
Co1 N1 2.042(3) 6_556 ?
Co1 O9 1.924(2) 7_556 ?
Co1 N2 2.044(3) . ?
Co1 O2 1.930(2) . ?
O1 C8 1.225(4) . ?
O7 C6 1.383(4) . ?
O7 C11 1.396(4) . ?
N2 C27 1.327(5) . ?
N2 C28 1.325(5) . ?
O2 C8 1.280(4) . ?
C6 C16 1.381(4) . ?
C6 C21 1.379(5) . ?
C8 C9 1.507(4) . ?
C9 C11 1.384(4) . ?
C9 C13 1.408(5) . ?
C11 C12 1.386(5) . ?
C12 C19 1.374(5) . ?
C13 C14 1.383(4) . ?
C14 C19 1.384(5) . ?
C17 C17 1.494(6) 5_656 ?
C17 C25 1.359(5) . ?
C17 C26 1.390(5) . ?
C25 C28 1.378(5) . ?
C26 C27 1.375(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 N1 Co1 120.5(2) . 6 ?
C20 N1 C16 118.9(3) . . ?
C16 N1 Co1 119.9(2) . 6 ?
N1 C20 C24 122.1(3) . . ?
C20 C24 C21 119.7(3) . . ?
C18 O9 Co1 122.8(2) . 7_556 ?
O9 C18 C13 114.5(3) . . ?
O8 C18 O9 124.1(3) . . ?
O8 C18 C13 121.3(3) . . ?
N1 Co1 N2 118.01(11) 6_556 . ?
O9 Co1 N1 108.38(11) 7_556 6_556 ?
O9 Co1 N2 110.11(11) 7_556 . ?
O9 Co1 O2 117.19(10) 7_556 . ?
O2 Co1 N1 110.57(10) . 6_556 ?
O2 Co1 N2 92.27(10) . . ?
C6 O7 C11 118.0(2) . . ?
C27 N2 Co1 123.2(2) . . ?
C28 N2 Co1 120.0(2) . . ?
C28 N2 C27 116.2(3) . . ?
C8 O2 Co1 121.3(2) . . ?
C16 C6 O7 123.2(3) . . ?
C21 C6 O7 117.2(3) . . ?
C21 C6 C16 119.6(3) . . ?
O1 C8 O2 125.4(3) . . ?
O1 C8 C9 119.9(3) . . ?
O2 C8 C9 114.6(3) . . ?
C11 C9 C8 118.5(3) . . ?
C11 C9 C13 118.4(3) . . ?
C13 C9 C8 123.2(3) . . ?
C9 C11 O7 117.6(3) . . ?
C9 C11 C12 122.2(3) . . ?
C12 C11 O7 120.1(3) . . ?
C19 C12 C11 118.6(3) . . ?
C9 C13 C18 121.3(3) . . ?
C14 C13 C18 119.1(3) . . ?
C14 C13 C9 119.5(3) . . ?
C13 C14 C19 120.7(3) . . ?
N1 C16 C6 121.5(3) . . ?
C25 C17 C17 121.8(4) . 5_656 ?
C25 C17 C26 116.6(3) . . ?
C26 C17 C17 121.6(4) . 5_656 ?
C12 C19 C14 120.7(3) . . ?
C24 C21 C6 118.2(3) . . ?
C17 C25 C28 119.9(4) . . ?
C27 C26 C17 119.8(4) . . ?
N2 C27 C26 123.4(4) . . ?
N2 C28 C25 124.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C20 C24 C21 0.4(6) . . . . ?
N1 Co1 N2 C27 56.3(3) 6_556 . . . ?
N1 Co1 N2 C28 -132.3(3) 6_556 . . . ?
N1 Co1 O2 C8 51.5(3) 6_556 . . . ?
C20 N1 C16 C6 -0.4(5) . . . . ?
C20 C24 C21 C6 0.4(6) . . . . ?
O9 C18 C13 C9 19.3(4) . . . . ?
O9 C18 C13 C14 -156.6(3) . . . . ?
O9 Co1 N2 C27 -178.6(3) 7_556 . . . ?
O9 Co1 N2 C28 -7.2(4) 7_556 . . . ?
O9 Co1 O2 C8 -73.4(3) 7_556 . . . ?
C18 C13 C14 C19 174.7(3) . . . . ?
Co1 N1 C20 C24 -170.1(3) 6 . . . ?
Co1 N1 C16 C6 169.5(2) 6 . . . ?
Co1 O9 C18 O8 6.4(5) 7_556 . . . ?
Co1 O9 C18 C13 -175.5(2) 7_556 . . . ?
Co1 N2 C27 C26 171.0(4) . . . . ?
Co1 N2 C28 C25 -169.4(4) . . . . ?
Co1 O2 C8 O1 2.2(5) . . . . ?
Co1 O2 C8 C9 -174.0(2) . . . . ?
O1 C8 C9 C11 -109.0(4) . . . . ?
O1 C8 C9 C13 68.6(4) . . . . ?
O7 C6 C16 N1 179.5(3) . . . . ?
O7 C6 C21 C24 -179.6(3) . . . . ?
O7 C11 C12 C19 176.2(3) . . . . ?
N2 Co1 O2 C8 172.6(2) . . . . ?
O2 Co1 N2 C27 -58.5(3) . . . . ?
O2 Co1 N2 C28 112.9(4) . . . . ?
O2 C8 C9 C11 67.4(4) . . . . ?
O2 C8 C9 C13 -115.0(3) . . . . ?
C6 O7 C11 C9 -117.4(3) . . . . ?
C6 O7 C11 C12 66.7(4) . . . . ?
C8 C9 C11 O7 0.3(4) . . . . ?
C8 C9 C11 C12 176.1(3) . . . . ?
C8 C9 C13 C18 8.5(5) . . . . ?
C8 C9 C13 C14 -175.6(3) . . . . ?
C9 C11 C12 C19 0.5(5) . . . . ?
C9 C13 C14 C19 -1.3(5) . . . . ?
O8 C18 C13 C9 -162.5(3) . . . . ?
O8 C18 C13 C14 21.6(5) . . . . ?
C11 O7 C6 C16 16.7(4) . . . . ?
C11 O7 C6 C21 -164.9(3) . . . . ?
C11 C9 C13 C18 -173.9(3) . . . . ?
C11 C9 C13 C14 2.0(4) . . . . ?
C11 C12 C19 C14 0.2(5) . . . . ?
C13 C9 C11 O7 -177.4(3) . . . . ?
C13 C9 C11 C12 -1.6(5) . . . . ?
C13 C14 C19 C12 0.2(5) . . . . ?
C16 N1 C20 C24 -0.4(5) . . . . ?
C16 C6 C21 C24 -1.1(5) . . . . ?
C17 C17 C25 C28 -179.0(5) 5_656 . . . ?
C17 C17 C26 C27 -179.3(4) 5_656 . . . ?
C17 C25 C28 N2 -1.7(8) . . . . ?
C17 C26 C27 N2 -2.2(7) . . . . ?
C21 C6 C16 N1 1.1(5) . . . . ?
C25 C17 C26 C27 3.0(7) . . . . ?
C26 C17 C25 C28 -1.2(7) . . . . ?
C27 N2 C28 C25 2.6(7) . . . . ?
C28 N2 C27 C26 -0.6(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0715-1-znso4
_database_code_depnum_ccdc_archive 'CCDC 1048426'
_audit_update_record             
;
2015-02-09 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;
_audit_creation_date             2015-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.04(C100 H68 N20 O20 Zn4), 0.15(H2 O)'
_chemical_formula_sum            'C3.85 H2.62 N0.77 O0.92 Zn0.15'
_chemical_formula_weight         84.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   14.2195(14)
_cell_length_b                   11.2318(8)
_cell_length_c                   14.6122(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.353(10)
_cell_angle_gamma                90.00
_cell_volume                     2295.7(4)
_cell_formula_units_Z            26
_cell_measurement_reflns_used    3824
_cell_measurement_temperature    293.22(10)
_cell_measurement_theta_max      28.3390
_cell_measurement_theta_min      2.9110
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10685
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.83
_diffrn_ambient_temperature      293.22(10)
_diffrn_detector_area_resol_mean 10.5058
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -21.00    5.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.1154  -57.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -44.00   17.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.1154   57.0000    0.0000 61

#__ type_ start__ end____ width___ exp.time_
  3 omega  -93.00   28.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.1154  -19.0000  150.0000 121

#__ type_ start__ end____ width___ exp.time_
  4 omega   65.00   90.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2716  178.0000  -30.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0124901000
_diffrn_orient_matrix_UB_12      0.0246941000
_diffrn_orient_matrix_UB_13      0.0452873000
_diffrn_orient_matrix_UB_21      0.0213858000
_diffrn_orient_matrix_UB_22      0.0492924000
_diffrn_orient_matrix_UB_23      -0.0185922000
_diffrn_orient_matrix_UB_31      -0.0442399000
_diffrn_orient_matrix_UB_32      0.0307710000
_diffrn_orient_matrix_UB_33      -0.0065600000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3213
_reflns_number_total             4045
_reflns_odcompleteness_completeness 99.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.02
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4045
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.8192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1102
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Free rotating group:
 O6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C21(H21), C14(H14), C22(H22), C23(H23), C16(H16), C19(H19), C18(H18),
 C24(H24), C25(H25), C15(H15), C2(H2), C7(H7), C8(H8), C1(H1), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.41450(2) 0.24166(3) 0.21443(2) 0.02966(15) Uani 1 d . . . .
C9 C 0.2500(2) 0.7717(3) 0.1483(2) 0.0376(8) Uani 1 d . . . .
H9 H 0.2722 0.8476 0.1662 0.045 Uiso 1 calc . . R .
O5 O 0.32490(15) 0.37832(18) 0.21540(15) 0.0378(5) Uani 1 d . . . .
N4 N 0.31571(17) -0.4672(2) -0.13286(18) 0.0325(6) Uani 1 d . . . .
N3 N 0.35063(18) 0.0032(2) -0.00459(18) 0.0345(6) Uani 1 d . . . .
O4 O 0.39803(15) 0.43787(19) 0.10128(16) 0.0415(6) Uani 1 d . . . .
N2 N 0.37641(17) 0.1544(2) 0.09181(17) 0.0310(6) Uani 1 d . . . .
C13 C 0.3402(2) 0.4522(3) 0.1540(2) 0.0319(7) Uani 1 d . . . .
C11 C 0.2776(2) 0.5615(3) 0.1418(2) 0.0291(7) Uani 1 d . . . .
C10 C 0.3108(2) 0.6760(3) 0.1685(2) 0.0299(7) Uani 1 d . . . .
C21 C 0.4089(2) -0.3119(3) -0.0419(2) 0.0345(7) Uani 1 d . . . .
H21 H 0.4589 -0.3654 -0.0249 0.041 Uiso 1 calc . . R .
C14 C 0.3868(2) 0.0392(3) 0.0833(2) 0.0327(7) Uani 1 d . . . .
H14 H 0.4150 -0.0110 0.1311 0.039 Uiso 1 calc . . R .
C17 C 0.3427(2) -0.1171(3) -0.0368(2) 0.0330(7) Uani 1 d . . . .
C20 C 0.3240(2) -0.3487(3) -0.0971(2) 0.0318(7) Uani 1 d . . . .
C22 C 0.4181(2) -0.1943(3) -0.0126(2) 0.0331(7) Uani 1 d . . . .
H22 H 0.4750 -0.1678 0.0234 0.040 Uiso 1 calc . . R .
C23 C 0.3850(2) -0.5291(3) -0.1638(2) 0.0328(7) Uani 1 d . . . .
H23 H 0.4477 -0.5030 -0.1596 0.039 Uiso 1 calc . . R .
C16 C 0.3170(3) 0.1031(3) -0.0549(2) 0.0439(9) Uani 1 d . . . .
H16 H 0.2893 0.1067 -0.1175 0.053 Uiso 1 calc . . R .
C19 C 0.2485(2) -0.2716(3) -0.1209(2) 0.0390(8) Uani 1 d . . . .
H19 H 0.1919 -0.2974 -0.1578 0.047 Uiso 1 calc . . R .
C18 C 0.2575(2) -0.1552(3) -0.0895(2) 0.0398(8) Uani 1 d . . . .
H18 H 0.2063 -0.1028 -0.1037 0.048 Uiso 1 calc . . R .
C24 C 0.2337(2) -0.5358(3) -0.1520(3) 0.0439(9) Uani 1 d . . . .
H24 H 0.1738 -0.5168 -0.1389 0.053 Uiso 1 calc . . R .
C25 C 0.2577(2) -0.6353(3) -0.1932(2) 0.0398(8) Uani 1 d . . . .
H25 H 0.2163 -0.6977 -0.2136 0.048 Uiso 1 calc . . R .
C15 C 0.3324(2) 0.1940(3) 0.0053(2) 0.0407(8) Uani 1 d . . . .
H15 H 0.3159 0.2728 -0.0092 0.049 Uiso 1 calc . . R .
C2 C 0.0813(3) 0.2554(4) 0.0892(5) 0.0817(17) Uani 1 d . . . .
H2 H 0.0972 0.2286 0.0337 0.098 Uiso 1 calc . . R .
C7 C 0.1238(2) 0.6461(3) 0.0765(3) 0.0516(10) Uani 1 d . . . .
H7 H 0.0612 0.6354 0.0458 0.062 Uiso 1 calc . . R .
C8 C 0.1572(3) 0.7581(3) 0.1025(3) 0.0498(10) Uani 1 d . . . .
H8 H 0.1176 0.8240 0.0893 0.060 Uiso 1 calc . . R .
C3 C 0.1074(2) 0.3686(3) 0.1209(3) 0.0530(10) Uani 1 d . . . .
C1 C 0.0138(4) 0.2251(6) 0.2198(6) 0.100(2) Uani 1 d . . . U
H1 H -0.0196 0.1765 0.2543 0.120 Uiso 1 calc . . R .
C4 C 0.0870(3) 0.4049(4) 0.2040(4) 0.0739(14) Uani 1 d . . . .
H4 H 0.1054 0.4804 0.2267 0.089 Uiso 1 calc . . R .
N1 N 0.0321(3) 0.1822(4) 0.1393(5) 0.1077(16) Uani 1 d . . . U
C5 C 0.0399(3) 0.3317(4) 0.2537(4) 0.0857(16) Uani 1 d . . . .
H5 H 0.0261 0.3558 0.3107 0.103 Uiso 1 calc . . R .
O1 O 0.15154(17) 0.4368(2) 0.06366(18) 0.0536(7) Uani 1 d . . . .
C6 C 0.1839(2) 0.5501(3) 0.0962(2) 0.0384(8) Uani 1 d . . . .
O3 O 0.45292(15) 0.60210(19) 0.26024(16) 0.0439(6) Uani 1 d . . . .
N5 N 0.35232(17) -0.6312(2) -0.20063(17) 0.0323(6) Uani 1 d . . . .
C12 C 0.4111(2) 0.6896(3) 0.2206(2) 0.0334(7) Uani 1 d . . . .
O2 O 0.45171(16) 0.79129(19) 0.22169(16) 0.0412(6) Uani 1 d . . . .
O6 O 0.0441(11) 0.0320(11) -0.0670(12) 0.326(5) Uani 1 d . . . U
H6A H 0.0930 0.0181 -0.0257 0.489 Uiso 1 d . . G .
H6B H 0.0320 -0.0285 -0.1021 0.489 Uiso 1 d . . G .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O5 1.997(2) . ?
Zn1 N2 2.028(2) . ?
Zn1 O3 2.428(2) 2_645 ?
Zn1 N5 2.063(2) 4_556 ?
Zn1 C12 2.558(3) 2_645 ?
Zn1 O2 2.040(2) 2_645 ?
C9 C10 1.378(4) . ?
C9 C8 1.376(5) . ?
O5 C13 1.269(4) . ?
N4 C20 1.428(4) . ?
N4 C23 1.348(4) . ?
N4 C24 1.384(4) . ?
N3 C14 1.357(4) . ?
N3 C17 1.428(4) . ?
N3 C16 1.380(4) . ?
O4 C13 1.234(4) . ?
N2 C14 1.311(4) . ?
N2 C15 1.380(4) . ?
C13 C11 1.508(4) . ?
C11 C10 1.401(4) . ?
C11 C6 1.383(4) . ?
C10 C12 1.499(4) . ?
C21 C20 1.388(4) . ?
C21 C22 1.388(5) . ?
C17 C22 1.375(4) . ?
C17 C18 1.381(4) . ?
C20 C19 1.375(4) . ?
C23 N5 1.316(4) . ?
C16 C15 1.339(4) . ?
C19 C18 1.385(4) . ?
C24 C25 1.342(4) . ?
C25 N5 1.370(4) . ?
C2 C3 1.381(6) . ?
C2 N1 1.374(7) . ?
C7 C8 1.374(5) . ?
C7 C6 1.374(5) . ?
C3 C4 1.362(6) . ?
C3 O1 1.366(4) . ?
C1 N1 1.339(8) . ?
C1 C5 1.323(8) . ?
C4 C5 1.351(6) . ?
O1 C6 1.406(4) . ?
O3 Zn1 2.428(2) 2_655 ?
O3 C12 1.237(4) . ?
N5 Zn1 2.063(2) 4 ?
C12 Zn1 2.558(3) 2_655 ?
C12 O2 1.278(4) . ?
O2 Zn1 2.040(2) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Zn1 N2 107.95(9) . . ?
O5 Zn1 O3 166.93(8) . 2_645 ?
O5 Zn1 N5 96.60(9) . 4_556 ?
O5 Zn1 C12 138.61(10) . 2_645 ?
O5 Zn1 O2 109.30(9) . 2_645 ?
N2 Zn1 O3 84.24(9) . 2_645 ?
N2 Zn1 N5 99.54(10) . 4_556 ?
N2 Zn1 C12 107.73(10) . 2_645 ?
N2 Zn1 O2 127.96(9) . 2_645 ?
O3 Zn1 C12 28.58(9) 2_645 2_645 ?
N5 Zn1 O3 85.70(9) 4_556 2_645 ?
N5 Zn1 C12 97.53(10) 4_556 2_645 ?
O2 Zn1 O3 58.14(8) 2_645 2_645 ?
O2 Zn1 N5 110.75(10) 2_645 4_556 ?
O2 Zn1 C12 29.64(10) 2_645 2_645 ?
C8 C9 C10 121.8(3) . . ?
C13 O5 Zn1 107.90(18) . . ?
C23 N4 C20 125.9(2) . . ?
C23 N4 C24 106.6(2) . . ?
C24 N4 C20 127.2(3) . . ?
C14 N3 C17 126.0(3) . . ?
C14 N3 C16 107.3(3) . . ?
C16 N3 C17 126.5(3) . . ?
C14 N2 Zn1 122.9(2) . . ?
C14 N2 C15 105.8(3) . . ?
C15 N2 Zn1 131.2(2) . . ?
O5 C13 C11 116.3(3) . . ?
O4 C13 O5 125.0(3) . . ?
O4 C13 C11 118.5(3) . . ?
C10 C11 C13 123.5(3) . . ?
C6 C11 C13 118.6(3) . . ?
C6 C11 C10 117.8(3) . . ?
C9 C10 C11 119.3(3) . . ?
C9 C10 C12 122.1(3) . . ?
C11 C10 C12 118.6(3) . . ?
C20 C21 C22 119.1(3) . . ?
N2 C14 N3 110.7(3) . . ?
C22 C17 N3 119.9(3) . . ?
C22 C17 C18 120.9(3) . . ?
C18 C17 N3 119.1(3) . . ?
C21 C20 N4 119.7(3) . . ?
C19 C20 N4 119.0(3) . . ?
C19 C20 C21 121.2(3) . . ?
C17 C22 C21 119.6(3) . . ?
N5 C23 N4 111.2(3) . . ?
C15 C16 N3 105.7(3) . . ?
C20 C19 C18 119.3(3) . . ?
C17 C18 C19 119.8(3) . . ?
C25 C24 N4 106.3(3) . . ?
C24 C25 N5 109.9(3) . . ?
C16 C15 N2 110.5(3) . . ?
N1 C2 C3 120.3(6) . . ?
C8 C7 C6 119.3(3) . . ?
C7 C8 C9 119.4(3) . . ?
C4 C3 C2 119.1(5) . . ?
C4 C3 O1 125.0(4) . . ?
O1 C3 C2 115.9(5) . . ?
C5 C1 N1 124.7(5) . . ?
C5 C4 C3 120.2(5) . . ?
C1 N1 C2 116.8(5) . . ?
C1 C5 C4 118.8(6) . . ?
C3 O1 C6 117.3(3) . . ?
C11 C6 O1 118.4(3) . . ?
C7 C6 C11 122.5(3) . . ?
C7 C6 O1 119.0(3) . . ?
C12 O3 Zn1 81.55(18) . 2_655 ?
C23 N5 Zn1 127.8(2) . 4 ?
C23 N5 C25 106.0(2) . . ?
C25 N5 Zn1 124.1(2) . 4 ?
C10 C12 Zn1 169.2(2) . 2_655 ?
O3 C12 Zn1 69.86(17) . 2_655 ?
O3 C12 C10 119.3(3) . . ?
O3 C12 O2 121.7(3) . . ?
O2 C12 Zn1 52.12(15) . 2_655 ?
O2 C12 C10 119.0(3) . . ?
C12 O2 Zn1 98.2(2) . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0715-4-cd(no3)2
_database_code_depnum_ccdc_archive 'CCDC 1048427'
_audit_update_record             
;
2015-02-09 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;
_audit_creation_date             2015-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.04(C100 H68 Cd4 N20 O20), 0.14(H2 O)'
_chemical_formula_sum            'C3.57 H2.71 Cd0.14 N0.71 O0.86'
_chemical_formula_weight         85.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cd'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   13.9673(5)
_cell_length_b                   11.3875(2)
_cell_length_c                   14.9718(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.332(3)
_cell_angle_gamma                90.00
_cell_volume                     2356.18(11)
_cell_formula_units_Z            28
_cell_measurement_reflns_used    4099
_cell_measurement_temperature    293.22(10)
_cell_measurement_theta_max      30.0780
_cell_measurement_theta_min      3.2730
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10446
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         2.58
_diffrn_ambient_temperature      293.22(10)
_diffrn_detector_area_resol_mean 10.5058
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -85.00   -4.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.1154  -38.0000    0.0000 81

#__ type_ start__ end____ width___ exp.time_
  2 omega  -91.00   11.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.1154  -77.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega    7.00   40.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2716  -36.0000 -101.0000 33
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0433661000
_diffrn_orient_matrix_UB_12      -0.0273615000
_diffrn_orient_matrix_UB_13      0.0203010000
_diffrn_orient_matrix_UB_21      -0.0216694000
_diffrn_orient_matrix_UB_22      -0.0559588000
_diffrn_orient_matrix_UB_23      -0.0088570000
_diffrn_orient_matrix_UB_31      0.0168726000
_diffrn_orient_matrix_UB_32      -0.0014259000
_diffrn_orient_matrix_UB_33      -0.0424285000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3022
_reflns_number_total             4215
_reflns_odcompleteness_completeness 99.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.02
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4215
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0329P)²+1.7808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0861
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Free rotating group:
 O12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C22(H22), C12(H12), C33(H33), C34(H34), C1(H1), C13(H13), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C28(H28), C35(H35),
  C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O3 O 0.44014(19) 0.6187(2) 0.25432(17) 0.0423(7) Uani 1 d . . . .
O2 O 0.4261(2) 0.8038(2) 0.21161(17) 0.0437(7) Uani 1 d . . . .
C11 C 0.3931(3) 0.7006(3) 0.2120(2) 0.0345(9) Uani 1 d . . . .
N2 N 0.3505(2) -0.6312(3) -0.1951(2) 0.0373(8) Uani 1 d . . . .
C23 C 0.2541(3) -0.6315(4) -0.1871(3) 0.0471(11) Uani 1 d . . . .
H23 H 0.2115 -0.6925 -0.2053 0.057 Uiso 1 calc . . R .
C22 C 0.2300(3) -0.5313(4) -0.1493(3) 0.0509(12) Uani 1 d . . . .
H22 H 0.1689 -0.5102 -0.1371 0.061 Uiso 1 calc . . R .
C12 C 0.3835(3) -0.5293(3) -0.1611(2) 0.0377(10) Uani 1 d . . . .
H12 H 0.4474 -0.5047 -0.1578 0.045 Uiso 1 calc . . R .
N4 N 0.3129(2) -0.4660(3) -0.1319(2) 0.0369(8) Uani 1 d . . . .
C15 C 0.3220(3) -0.3479(3) -0.0987(2) 0.0351(9) Uani 1 d . . . .
C33 C 0.4041(3) -0.3149(3) -0.0415(2) 0.0397(10) Uani 1 d . . . .
H33 H 0.4525 -0.3694 -0.0227 0.048 Uiso 1 calc . . R .
C34 C 0.2503(3) -0.2687(3) -0.1261(3) 0.0437(11) Uani 1 d . . . .
H34 H 0.1957 -0.2918 -0.1653 0.052 Uiso 1 calc . . R .
Cd1 Cd 0.42442(2) 0.24966(2) 0.212249(16) 0.03114(11) Uani 1 d . . . .
C1 C 0.2325(3) 0.7666(3) 0.1335(3) 0.0411(10) Uani 1 d . . . .
H1 H 0.2509 0.8436 0.1475 0.049 Uiso 1 calc . . R .
C2 C 0.3307(3) 0.4535(3) 0.1644(2) 0.0323(9) Uani 1 d . . . .
C3 C 0.1776(3) 0.5400(3) 0.0914(3) 0.0396(10) Uani 1 d . . . .
C4 C 0.2954(3) 0.6752(3) 0.1607(2) 0.0314(9) Uani 1 d . . . .
C7 C 0.2682(3) 0.5591(3) 0.1397(2) 0.0308(8) Uani 1 d . . . .
C8 C 0.3416(3) -0.1196(3) -0.0396(2) 0.0348(9) Uani 1 d . . . .
O6 O 0.1517(2) 0.4249(3) 0.0655(2) 0.0566(8) Uani 1 d . . . .
N5 N 0.3493(2) -0.0009(3) -0.00767(19) 0.0366(8) Uani 1 d . . . .
C13 C 0.3822(3) 0.0333(3) 0.0771(2) 0.0381(10) Uani 1 d . . . .
H13 H 0.4073 -0.0171 0.1235 0.046 Uiso 1 calc . . R .
C16 C 0.3185(3) 0.0985(3) -0.0552(3) 0.0438(10) Uani 1 d . . . .
H16 H 0.2923 0.1026 -0.1159 0.053 Uiso 1 calc . . R .
N1 N 0.3742(2) 0.1478(3) 0.08573(19) 0.0368(8) Uani 1 d . . . .
C18 C 0.3332(3) 0.1879(3) 0.0026(3) 0.0424(10) Uani 1 d . . . .
H18 H 0.3179 0.2659 -0.0114 0.051 Uiso 1 calc . . R .
C19 C 0.4136(3) -0.1985(3) -0.0123(2) 0.0371(9) Uani 1 d . . . .
H19 H 0.4688 -0.1747 0.0256 0.044 Uiso 1 calc . . R .
C20 C 0.1146(3) 0.6289(4) 0.0637(3) 0.0538(12) Uani 1 d . . . .
H20 H 0.0543 0.6128 0.0310 0.065 Uiso 1 calc . . R .
C21 C 0.1424(3) 0.7432(4) 0.0853(3) 0.0521(12) Uani 1 d . . . .
H21 H 0.1001 0.8048 0.0674 0.063 Uiso 1 calc . . R .
C25 C 0.2591(3) -0.1537(3) -0.0953(3) 0.0446(10) Uani 1 d . . . .
H25 H 0.2096 -0.1000 -0.1123 0.054 Uiso 1 calc . . R .
C26 C 0.0806(5) 0.2447(5) 0.0950(5) 0.085(2) Uani 1 d . . . .
H26 H 0.0997 0.2153 0.0424 0.102 Uiso 1 calc . . R .
C27 C 0.1037(3) 0.3592(4) 0.1230(4) 0.0604(13) Uani 1 d . . . .
C28 C 0.0796(4) 0.3992(5) 0.2028(4) 0.0778(17) Uani 1 d . . . .
H28 H 0.0970 0.4747 0.2225 0.093 Uiso 1 calc . . R .
C35 C 0.0296(5) 0.1769(5) 0.1459(5) 0.088(2) Uani 1 d . . . .
H35 H 0.0107 0.1016 0.1268 0.105 Uiso 1 calc . . R .
N6 N 0.0295(4) 0.3277(6) 0.2543(4) 0.118(2) Uani 1 d . . . .
C32 C 0.0075(5) 0.2161(6) 0.2198(6) 0.104(2) Uani 1 d . . . U
H32 H -0.0261 0.1661 0.2533 0.125 Uiso 1 calc . . R .
O7 O 0.3958(2) 0.4275(2) 0.11859(17) 0.0402(7) Uani 1 d . . . .
O8 O 0.3107(2) 0.3911(2) 0.22861(17) 0.0418(7) Uani 1 d . . . .
O12 O 0.0464(10) 0.0361(14) -0.0701(13) 0.348(6) Uani 1 d . . . U
H12A H 0.1037 0.0322 -0.0418 0.522 Uiso 1 d . . G .
H12B H 0.0451 0.0833 -0.1142 0.522 Uiso 1 d . . G .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C11 1.257(4) . ?
O3 Cd1 2.404(3) 2_655 ?
O2 C11 1.262(5) . ?
O2 Cd1 2.313(3) 2_655 ?
C11 Cd1 2.693(4) 2_655 ?
C11 C4 1.494(5) . ?
N2 C23 1.369(5) . ?
N2 C12 1.322(4) . ?
N2 Cd1 2.286(3) 4 ?
C23 C22 1.338(5) . ?
C22 N4 1.368(5) . ?
C12 N4 1.345(5) . ?
N4 C15 1.432(4) . ?
C15 C33 1.381(5) . ?
C15 C34 1.366(5) . ?
C33 C19 1.396(5) . ?
C34 C25 1.388(5) . ?
Cd1 O3 2.404(3) 2_645 ?
Cd1 O2 2.313(3) 2_645 ?
Cd1 C11 2.693(4) 2_645 ?
Cd1 N2 2.286(3) 4_556 ?
Cd1 C2 2.710(4) . ?
Cd1 N1 2.245(3) . ?
Cd1 O7 2.463(3) . ?
Cd1 O8 2.300(3) . ?
C1 C4 1.385(5) . ?
C1 C21 1.383(6) . ?
C2 C7 1.501(5) . ?
C2 O7 1.251(4) . ?
C2 O8 1.259(4) . ?
C3 C7 1.380(5) . ?
C3 O6 1.400(5) . ?
C3 C20 1.365(6) . ?
C4 C7 1.398(5) . ?
C8 N5 1.432(5) . ?
C8 C19 1.366(5) . ?
C8 C25 1.377(5) . ?
O6 C27 1.385(6) . ?
N5 C13 1.343(4) . ?
N5 C16 1.373(5) . ?
C13 N1 1.316(4) . ?
C16 C18 1.333(5) . ?
N1 C18 1.371(5) . ?
C20 C21 1.384(6) . ?
C26 C27 1.394(7) . ?
C26 C35 1.358(9) . ?
C27 C28 1.366(7) . ?
C28 N6 1.380(7) . ?
C35 C32 1.271(9) . ?
N6 C32 1.389(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 O3 Cd1 89.0(2) . 2_655 ?
C11 O2 Cd1 93.1(2) . 2_655 ?
O3 C11 O2 121.9(4) . . ?
O3 C11 Cd1 63.2(2) . 2_655 ?
O3 C11 C4 119.1(3) . . ?
O2 C11 Cd1 59.0(2) . 2_655 ?
O2 C11 C4 118.9(3) . . ?
C4 C11 Cd1 174.0(2) . 2_655 ?
C23 N2 Cd1 126.0(3) . 4 ?
C12 N2 C23 105.1(3) . . ?
C12 N2 Cd1 126.0(3) . 4 ?
C22 C23 N2 110.2(4) . . ?
C23 C22 N4 106.6(4) . . ?
N2 C12 N4 111.4(4) . . ?
C22 N4 C15 127.3(3) . . ?
C12 N4 C22 106.6(3) . . ?
C12 N4 C15 125.7(3) . . ?
C33 C15 N4 119.7(4) . . ?
C34 C15 N4 119.4(4) . . ?
C34 C15 C33 120.9(4) . . ?
C15 C33 C19 119.0(4) . . ?
C15 C34 C25 119.8(4) . . ?
O3 Cd1 C11 27.81(10) 2_645 2_645 ?
O3 Cd1 C2 157.18(11) 2_645 . ?
O3 Cd1 O7 133.35(9) 2_645 . ?
O2 Cd1 O3 55.63(9) 2_645 2_645 ?
O2 Cd1 C11 27.91(11) 2_645 2_645 ?
O2 Cd1 C2 105.60(10) 2_645 . ?
O2 Cd1 O7 97.01(9) 2_645 . ?
C11 Cd1 C2 132.86(11) 2_645 . ?
N2 Cd1 O3 85.33(10) 4_556 2_645 ?
N2 Cd1 O2 108.25(11) 4_556 2_645 ?
N2 Cd1 C11 96.04(11) 4_556 2_645 ?
N2 Cd1 C2 115.01(12) 4_556 . ?
N2 Cd1 O7 141.31(10) 4_556 . ?
N2 Cd1 O8 88.22(10) 4_556 . ?
N1 Cd1 O3 89.75(10) . 2_645 ?
N1 Cd1 O2 134.66(11) . 2_645 ?
N1 Cd1 C11 114.13(11) . 2_645 ?
N1 Cd1 N2 95.36(11) . 4_556 ?
N1 Cd1 C2 98.03(10) . . ?
N1 Cd1 O7 86.52(9) . . ?
N1 Cd1 O8 108.38(10) . . ?
O7 Cd1 C11 118.41(10) . 2_645 ?
O7 Cd1 C2 27.47(10) . . ?
O8 Cd1 O3 161.27(9) . 2_645 ?
O8 Cd1 O2 110.44(9) . 2_645 ?
O8 Cd1 C11 136.60(11) . 2_645 ?
O8 Cd1 C2 27.59(10) . . ?
O8 Cd1 O7 55.06(9) . . ?
C21 C1 C4 120.0(4) . . ?
C7 C2 Cd1 173.3(3) . . ?
O7 C2 Cd1 65.21(19) . . ?
O7 C2 C7 119.8(3) . . ?
O7 C2 O8 123.0(3) . . ?
O8 C2 Cd1 57.77(18) . . ?
O8 C2 C7 117.1(3) . . ?
C7 C3 O6 118.3(3) . . ?
C20 C3 C7 123.0(4) . . ?
C20 C3 O6 118.7(4) . . ?
C1 C4 C11 120.0(3) . . ?
C1 C4 C7 120.2(4) . . ?
C7 C4 C11 119.8(3) . . ?
C3 C7 C2 117.3(3) . . ?
C3 C7 C4 117.7(3) . . ?
C4 C7 C2 124.9(3) . . ?
C19 C8 N5 120.3(4) . . ?
C19 C8 C25 120.7(4) . . ?
C25 C8 N5 119.0(4) . . ?
C27 O6 C3 117.5(4) . . ?
C13 N5 C8 126.0(3) . . ?
C13 N5 C16 106.8(3) . . ?
C16 N5 C8 127.0(3) . . ?
N1 C13 N5 111.0(3) . . ?
C18 C16 N5 106.6(3) . . ?
C13 N1 Cd1 125.0(2) . . ?
C13 N1 C18 105.7(3) . . ?
C18 N1 Cd1 129.2(2) . . ?
C16 C18 N1 109.9(3) . . ?
C8 C19 C33 119.9(4) . . ?
C3 C20 C21 118.7(4) . . ?
C1 C21 C20 120.4(4) . . ?
C8 C25 C34 119.6(4) . . ?
C35 C26 C27 118.7(7) . . ?
O6 C27 C26 115.5(6) . . ?
C28 C27 O6 124.6(4) . . ?
C28 C27 C26 120.0(6) . . ?
C27 C28 N6 120.1(6) . . ?
C32 C35 C26 120.2(6) . . ?
C28 N6 C32 115.8(6) . . ?
C35 C32 N6 125.2(7) . . ?
C2 O7 Cd1 87.3(2) . . ?
C2 O8 Cd1 94.6(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ppppp
_database_code_depnum_ccdc_archive 'CCDC 1048428'
_audit_update_record             
;
2015-02-09 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;
_audit_creation_date             2015-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C22 H14 Co N3 O5, H2 O'
_chemical_formula_sum            'C22 H16 Co N3 O6'
_chemical_formula_weight         477.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   7.8766(2)
_cell_length_b                   19.4550(5)
_cell_length_c                   13.3737(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.361(2)
_cell_angle_gamma                90.00
_cell_volume                     2049.33(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9673
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.59
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2810
_reflns_number_total             3647
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3647
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0466P)²+2.3211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1286
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Free rotating group:
 O6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C3(H3), C2(H2), C1(H1), C5(H5), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.41759(7) 0.20795(3) 0.08449(4) 0.04124(19) Uani 1 d . . . .
C12 C 0.2211(5) 0.1942(2) 0.2503(3) 0.0399(9) Uani 1 d . . . .
C8 C 0.0984(4) 0.1578(2) 0.3176(3) 0.0375(9) Uani 1 d . . . .
C9 C -0.0019(5) 0.1056(2) 0.2797(4) 0.0578(12) Uani 1 d . . . .
H9 H 0.0036 0.0946 0.2121 0.069 Uiso 1 calc . . R .
C10 C -0.1107(7) 0.0695(3) 0.3414(4) 0.0807(17) Uani 1 d . . . .
H10 H -0.1812 0.0358 0.3147 0.097 Uiso 1 calc . . R .
C11 C -0.1147(6) 0.0835(3) 0.4419(4) 0.0734(15) Uani 1 d . . . .
H11 H -0.1841 0.0581 0.4841 0.088 Uiso 1 calc . . R .
C6 C -0.0151(5) 0.1352(2) 0.4790(3) 0.0487(11) Uani 1 d . . . .
C7 C 0.0887(4) 0.1743(2) 0.4187(3) 0.0376(9) Uani 1 d . . . .
C13 C 0.1881(5) 0.2315(2) 0.4684(3) 0.0465(10) Uani 1 d . . . .
C4 C -0.1215(5) 0.1796(2) 0.6357(3) 0.0464(10) Uani 1 d . . . .
C3 C -0.0997(5) 0.1812(2) 0.7386(3) 0.0535(11) Uani 1 d . . . .
H3 H -0.0100 0.1579 0.7689 0.064 Uiso 1 calc . . R .
C2 C -0.2127(5) 0.2178(3) 0.7948(3) 0.0567(12) Uani 1 d . . . .
H2 H -0.1996 0.2203 0.8638 0.068 Uiso 1 calc . . R .
C1 C -0.3445(5) 0.2505(2) 0.7488(3) 0.0530(11) Uani 1 d . . . .
H1 H -0.4207 0.2748 0.7881 0.064 Uiso 1 calc . . R .
C5 C -0.2580(5) 0.2134(2) 0.5936(3) 0.0483(10) Uani 1 d . . . .
H5 H -0.2736 0.2115 0.5247 0.058 Uiso 1 calc . . R .
C14 C 0.6321(8) 0.0881(3) 0.0068(4) 0.098(2) Uani 1 d . . . U
H14 H 0.6930 0.0826 0.0660 0.117 Uiso 1 calc . . R .
C15 C 0.6528(8) 0.0504(3) -0.0757(4) 0.098(2) Uani 1 d . . . U
H15 H 0.7304 0.0149 -0.0842 0.117 Uiso 1 calc . . R .
C16 C 0.4559(5) 0.1252(2) -0.1009(3) 0.0448(10) Uani 1 d . . . .
H16 H 0.3705 0.1506 -0.1318 0.054 Uiso 1 calc . . R .
C17 C 0.5221(5) 0.0517(2) -0.2467(3) 0.0415(9) Uani 1 d . . . .
C18 C 0.4358(6) 0.0906(2) -0.3149(3) 0.0512(11) Uani 1 d . . . .
H18 H 0.3829 0.1311 -0.2951 0.061 Uiso 1 calc . . R .
C19 C 0.4270(5) 0.0698(2) -0.4132(3) 0.0487(11) Uani 1 d . . . .
H19 H 0.3673 0.0968 -0.4588 0.058 Uiso 1 calc . . R .
C20 C 0.5034(5) 0.01050(19) -0.4468(3) 0.0368(9) Uani 1 d . . . .
C21 C 0.5861(7) -0.0282(3) -0.3752(3) 0.0703(15) Uani 1 d . . . .
H21 H 0.6370 -0.0692 -0.3943 0.084 Uiso 1 calc . . R .
C22 C 0.5961(7) -0.0085(3) -0.2770(4) 0.0711(16) Uani 1 d . . . .
H22 H 0.6531 -0.0359 -0.2308 0.085 Uiso 1 calc . . R .
N1 N -0.3700(4) 0.24928(18) 0.6491(2) 0.0458(8) Uani 1 d . . . .
N2 N 0.5082(5) 0.13587(18) -0.0088(3) 0.0515(9) Uani 1 d . . . .
N3 N 0.5386(4) 0.07380(17) -0.1452(3) 0.0477(9) Uani 1 d . . . .
O2 O 0.2851(4) 0.15687(15) 0.1811(2) 0.0537(8) Uani 1 d . . . .
O3 O 0.2560(3) 0.25515(16) 0.2626(2) 0.0566(8) Uani 1 d . . . .
O4 O 0.3378(4) 0.21842(15) 0.4937(2) 0.0583(8) Uani 1 d . . . .
O5 O 0.1148(5) 0.28710(17) 0.4843(3) 0.0733(10) Uani 1 d . . . .
O1 O -0.0016(4) 0.14418(18) 0.5832(2) 0.0621(9) Uani 1 d . . . .
O6 O 0.0744(9) 0.4337(3) 0.4926(10) 0.240(4) Uani 1 d . . . U
H6A H 0.0661 0.3902 0.4972 0.360 Uiso 1 d . . G .
H6B H 0.0148 0.4525 0.5377 0.360 Uiso 1 d . . G .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.055(3) 4_665 ?
Co1 N2 2.011(4) . ?
Co1 O2 1.940(3) . ?
Co1 O4 1.978(3) 4_565 ?
C12 C8 1.502(5) . ?
C12 O2 1.282(5) . ?
C12 O3 1.228(5) . ?
C8 C9 1.381(6) . ?
C8 C7 1.392(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.371(7) . ?
C11 H11 0.9300 . ?
C11 C6 1.368(6) . ?
C6 C7 1.381(6) . ?
C6 O1 1.407(5) . ?
C7 C13 1.511(6) . ?
C13 O4 1.250(5) . ?
C13 O5 1.246(5) . ?
C4 C3 1.387(6) . ?
C4 C5 1.377(6) . ?
C4 O1 1.367(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.368(6) . ?
C2 H2 0.9300 . ?
C2 C1 1.361(6) . ?
C1 H1 0.9300 . ?
C1 N1 1.347(5) . ?
C5 H5 0.9300 . ?
C5 N1 1.351(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.336(8) . ?
C14 N2 1.362(6) . ?
C15 H15 0.9300 . ?
C15 N3 1.368(6) . ?
C16 H16 0.9300 . ?
C16 N2 1.312(5) . ?
C16 N3 1.334(5) . ?
C17 C18 1.364(6) . ?
C17 C22 1.369(6) . ?
C17 N3 1.428(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(5) . ?
C20 C20 1.482(8) 3_654 ?
C20 C21 1.378(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.371(6) . ?
C22 H22 0.9300 . ?
N1 Co1 2.055(3) 4_466 ?
O4 Co1 1.978(3) 4_566 ?
O6 H6A 0.8503 . ?
O6 H6B 0.8499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N1 104.60(14) . 4_665 ?
O2 Co1 N1 111.56(13) . 4_665 ?
O2 Co1 N2 104.52(14) . . ?
O2 Co1 O4 127.57(13) . 4_565 ?
O4 Co1 N1 102.71(13) 4_565 4_665 ?
O4 Co1 N2 103.68(14) 4_565 . ?
O2 C12 C8 115.0(4) . . ?
O3 C12 C8 121.3(4) . . ?
O3 C12 O2 123.7(4) . . ?
C9 C8 C12 119.7(4) . . ?
C9 C8 C7 119.4(4) . . ?
C7 C8 C12 120.8(3) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(5) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.5 . . ?
C6 C11 C10 119.0(5) . . ?
C6 C11 H11 120.5 . . ?
C11 C6 C7 122.3(4) . . ?
C11 C6 O1 119.4(4) . . ?
C7 C6 O1 117.9(4) . . ?
C8 C7 C13 124.4(4) . . ?
C6 C7 C8 118.4(4) . . ?
C6 C7 C13 117.1(4) . . ?
O4 C13 C7 117.0(4) . . ?
O5 C13 C7 118.3(4) . . ?
O5 C13 O4 124.6(4) . . ?
C5 C4 C3 119.1(4) . . ?
O1 C4 C3 116.1(4) . . ?
O1 C4 C5 124.8(4) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 C4 118.7(4) . . ?
C2 C3 H3 120.7 . . ?
C3 C2 H2 120.2 . . ?
C1 C2 C3 119.5(4) . . ?
C1 C2 H2 120.2 . . ?
C2 C1 H1 118.4 . . ?
N1 C1 C2 123.2(4) . . ?
N1 C1 H1 118.4 . . ?
C4 C5 H5 118.9 . . ?
N1 C5 C4 122.2(4) . . ?
N1 C5 H5 118.9 . . ?
C15 C14 H14 125.1 . . ?
C15 C14 N2 109.8(5) . . ?
N2 C14 H14 125.1 . . ?
C14 C15 H15 126.4 . . ?
C14 C15 N3 107.2(5) . . ?
N3 C15 H15 126.4 . . ?
N2 C16 H16 123.7 . . ?
N2 C16 N3 112.6(4) . . ?
N3 C16 H16 123.7 . . ?
C18 C17 C22 119.2(4) . . ?
C18 C17 N3 120.7(3) . . ?
C22 C17 N3 120.1(4) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 118.7 . . ?
C18 C19 C20 122.5(4) . . ?
C20 C19 H19 118.7 . . ?
C19 C20 C20 122.0(4) . 3_654 ?
C19 C20 C21 115.9(4) . . ?
C21 C20 C20 122.0(4) . 3_654 ?
C20 C21 H21 118.8 . . ?
C22 C21 C20 122.4(4) . . ?
C22 C21 H21 118.8 . . ?
C17 C22 C21 120.1(4) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C1 N1 Co1 121.7(3) . 4_466 ?
C1 N1 C5 117.3(4) . . ?
C5 N1 Co1 120.7(3) . 4_466 ?
C14 N2 Co1 129.6(3) . . ?
C16 N2 Co1 125.6(3) . . ?
C16 N2 C14 104.9(4) . . ?
C15 N3 C17 126.9(4) . . ?
C16 N3 C15 105.5(4) . . ?
C16 N3 C17 127.3(3) . . ?
C12 O2 Co1 114.0(3) . . ?
C13 O4 Co1 108.3(3) . 4_566 ?
C4 O1 C6 121.5(3) . . ?
H6A O6 H6B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 C8 C9 C10 177.3(4) . . . . ?
C12 C8 C7 C6 -174.3(3) . . . . ?
C12 C8 C7 C13 4.1(6) . . . . ?
C8 C12 O2 Co1 171.8(2) . . . . ?
C8 C9 C10 C11 -2.7(9) . . . . ?
C8 C7 C13 O4 -82.3(5) . . . . ?
C8 C7 C13 O5 100.0(5) . . . . ?
C9 C8 C7 C6 3.4(6) . . . . ?
C9 C8 C7 C13 -178.3(4) . . . . ?
C9 C10 C11 C6 2.7(9) . . . . ?
C10 C11 C6 C7 0.4(8) . . . . ?
C10 C11 C6 O1 -171.9(5) . . . . ?
C11 C6 C7 C8 -3.4(6) . . . . ?
C11 C6 C7 C13 178.1(4) . . . . ?
C11 C6 O1 C4 -82.6(6) . . . . ?
C6 C7 C13 O4 96.1(5) . . . . ?
C6 C7 C13 O5 -81.6(5) . . . . ?
C7 C8 C9 C10 -0.4(7) . . . . ?
C7 C6 O1 C4 104.7(4) . . . . ?
C7 C13 O4 Co1 -166.3(3) . . . 4_566 ?
C4 C3 C2 C1 1.1(7) . . . . ?
C4 C5 N1 Co1 -174.8(3) . . . 4_466 ?
C4 C5 N1 C1 -0.6(6) . . . . ?
C3 C4 C5 N1 1.3(6) . . . . ?
C3 C4 O1 C6 176.1(4) . . . . ?
C3 C2 C1 N1 -0.5(7) . . . . ?
C2 C1 N1 Co1 174.4(3) . . . 4_466 ?
C2 C1 N1 C5 0.2(7) . . . . ?
C5 C4 C3 C2 -1.5(6) . . . . ?
C5 C4 O1 C6 -4.6(6) . . . . ?
C14 C15 N3 C16 0.6(7) . . . . ?
C14 C15 N3 C17 175.7(5) . . . . ?
C15 C14 N2 Co1 -179.8(5) . . . . ?
C15 C14 N2 C16 0.6(8) . . . . ?
C17 C18 C19 C20 -0.2(7) . . . . ?
C18 C17 C22 C21 1.4(8) . . . . ?
C18 C17 N3 C15 -162.6(5) . . . . ?
C18 C17 N3 C16 11.4(7) . . . . ?
C18 C19 C20 C20 -178.5(5) . . . 3_654 ?
C18 C19 C20 C21 1.6(6) . . . . ?
C19 C20 C21 C22 -1.6(8) . . . . ?
C20 C20 C21 C22 178.6(5) 3_654 . . . ?
C20 C21 C22 C17 0.0(9) . . . . ?
C22 C17 C18 C19 -1.4(7) . . . . ?
C22 C17 N3 C15 16.1(8) . . . . ?
C22 C17 N3 C16 -169.8(5) . . . . ?
N1 Co1 N2 C14 44.8(5) 4_665 . . . ?
N1 Co1 N2 C16 -135.6(4) 4_665 . . . ?
N1 Co1 O2 C12 65.0(3) 4_665 . . . ?
N2 Co1 O2 C12 177.5(3) . . . . ?
N2 C14 C15 N3 -0.7(9) . . . . ?
N2 C16 N3 C15 -0.3(6) . . . . ?
N2 C16 N3 C17 -175.4(4) . . . . ?
N3 C16 N2 Co1 -179.9(3) . . . . ?
N3 C16 N2 C14 -0.2(6) . . . . ?
N3 C17 C18 C19 177.4(4) . . . . ?
N3 C17 C22 C21 -177.3(5) . . . . ?
O2 Co1 N2 C14 -72.6(5) . . . . ?
O2 Co1 N2 C16 107.0(4) . . . . ?
O2 C12 C8 C9 -32.5(5) . . . . ?
O2 C12 C8 C7 145.2(4) . . . . ?
O3 C12 C8 C9 147.9(4) . . . . ?
O3 C12 C8 C7 -34.5(5) . . . . ?
O3 C12 O2 Co1 -8.5(5) . . . . ?
O4 Co1 N2 C14 152.1(5) 4_565 . . . ?
O4 Co1 N2 C16 -28.3(4) 4_565 . . . ?
O4 Co1 O2 C12 -62.1(3) 4_565 . . . ?
O5 C13 O4 Co1 11.2(6) . . . 4_566 ?
O1 C6 C7 C8 169.0(3) . . . . ?
O1 C6 C7 C13 -9.5(5) . . . . ?
O1 C4 C3 C2 177.9(4) . . . . ?
O1 C4 C5 N1 -178.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
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data_p21n
_database_code_depnum_ccdc_archive 'CCDC 1048429'
_audit_update_record             
;
2015-02-09 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;
_audit_creation_date             2015-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C18 H11 Cd N2 O5'
_chemical_formula_sum            'C18 H11 Cd N2 O5'
_chemical_formula_weight         447.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   7.6214(11)
_cell_length_b                   17.281(2)
_cell_length_c                   12.3199(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.176(7)
_cell_angle_gamma                90.00
_cell_volume                     1613.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1919
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      2.88
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0933 before and 0.0666 after correction.
The Ratio of minimum to maximum transmission is 0.7656.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8016
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                2061
_reflns_number_total             2826
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.896
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2826
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1095P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1748
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd1 Cd 0.41752(8) 0.30724(3) 0.61475(4) 0.0422(3) Uani 1 d . . . .
C1 C 0.2589(10) 0.1243(5) 0.9356(6) 0.0470(18) Uani 1 d . . . .
C2 C 0.1541(9) 0.0876(4) 0.8392(6) 0.0423(17) Uani 1 d . . . .
C3 C 0.0754(11) 0.0160(5) 0.8509(8) 0.060(2) Uani 1 d . . . .
H3 H 0.0924 -0.0091 0.9180 0.072 Uiso 1 calc . . R .
C4 C -0.0269(13) -0.0185(6) 0.7661(8) 0.072(3) Uani 1 d . . . .
H4 H -0.0787 -0.0664 0.7762 0.086 Uiso 1 calc . . R .
C5 C -0.0526(11) 0.0170(6) 0.6671(8) 0.065(3) Uani 1 d . . . .
H5 H -0.1223 -0.0061 0.6094 0.078 Uiso 1 calc . . R .
C6 C 0.0259(10) 0.0878(5) 0.6533(6) 0.052(2) Uani 1 d . . . .
C7 C 0.1327(9) 0.1246(4) 0.7363(6) 0.0376(16) Uani 1 d . . . .
C8 C 0.2268(10) 0.1976(4) 0.7079(6) 0.0375(17) Uani 1 d . . . .
C9 C -0.0947(11) 0.1809(6) 0.5172(7) 0.057(2) Uani 1 d . . . .
C10 C -0.0696(11) 0.2155(7) 0.4206(7) 0.073(3) Uani 1 d . . . .
H10 H 0.0144 0.1969 0.3778 0.088 Uiso 1 calc . . R .
C11 C -0.1697(15) 0.2776(8) 0.3889(8) 0.085(3) Uani 1 d . . . U
H11 H -0.1543 0.3020 0.3232 0.102 Uiso 1 calc . . R .
C12 C -0.2974(12) 0.3063(6) 0.4536(8) 0.073(3) Uani 1 d . . . .
H12 H -0.3616 0.3506 0.4328 0.087 Uiso 1 calc . . R .
C13 C -0.2256(10) 0.2081(5) 0.5779(6) 0.0454(19) Uani 1 d . . . .
H13 H -0.2440 0.1834 0.6427 0.055 Uiso 1 calc . . R .
C14 C 0.5155(11) 0.4574(4) 0.7603(6) 0.049(2) Uani 1 d . . . .
H14 H 0.5360 0.4784 0.6934 0.058 Uiso 1 calc . . R .
C15 C 0.5311(11) 0.5046(5) 0.8486(6) 0.049(2) Uani 1 d . . . .
H15 H 0.5652 0.5559 0.8420 0.059 Uiso 1 calc . . R .
C16 C 0.4953(8) 0.4753(4) 0.9499(5) 0.0326(15) Uani 1 d . . . .
C17 C 0.4473(9) 0.3982(4) 0.9523(5) 0.0368(16) Uani 1 d . . . .
H17 H 0.4218 0.3759 1.0175 0.044 Uiso 1 calc . . R .
C18 C 0.4370(10) 0.3543(4) 0.8588(5) 0.0428(18) Uani 1 d . . . .
H18 H 0.4039 0.3026 0.8623 0.051 Uiso 1 calc . . R .
N1 N -0.3246(9) 0.2687(4) 0.5453(5) 0.0530(17) Uani 1 d . . . .
N2 N 0.4731(8) 0.3832(3) 0.7631(5) 0.0419(15) Uani 1 d . . . .
O1 O 0.3167(11) 0.0824(4) 1.0137(5) 0.081(2) Uani 1 d . . . .
O2 O 0.2806(7) 0.1957(3) 0.9362(4) 0.0459(13) Uani 1 d . . . .
O3 O 0.3899(7) 0.1888(3) 0.6948(4) 0.0439(13) Uani 1 d . . . .
O4 O 0.1478(7) 0.2592(3) 0.6919(4) 0.0505(13) Uani 1 d . . . .
O5 O 0.0152(7) 0.1194(4) 0.5473(4) 0.0627(17) Uani 1 d . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 C1 2.675(8) 4_565 ?
Cd1 N1 2.324(7) 1_655 ?
Cd1 N2 2.253(6) . ?
Cd1 O1 2.360(6) 4_565 ?
Cd1 O2 2.332(5) 4_565 ?
Cd1 O3 2.291(5) . ?
Cd1 O4 2.498(6) . ?
C1 Cd1 2.675(8) 4_566 ?
C1 C2 1.499(10) . ?
C1 O1 1.246(10) . ?
C1 O2 1.245(8) . ?
C2 C3 1.389(11) . ?
C2 C7 1.413(10) . ?
C3 C4 1.372(12) . ?
C4 C5 1.360(13) . ?
C5 C6 1.380(12) . ?
C6 C7 1.391(10) . ?
C6 O5 1.411(10) . ?
C7 C8 1.511(10) . ?
C8 O3 1.280(9) . ?
C8 O4 1.228(8) . ?
C9 C10 1.364(13) . ?
C9 C13 1.392(11) . ?
C9 O5 1.378(10) . ?
C10 C11 1.350(15) . ?
C11 C12 1.413(15) . ?
C12 N1 1.338(11) . ?
C13 N1 1.328(10) . ?
C14 C15 1.355(10) . ?
C14 N2 1.323(9) . ?
C15 C16 1.402(10) . ?
C16 C16 1.495(12) 3_667 ?
C16 C17 1.382(9) . ?
C17 C18 1.374(9) . ?
C18 N2 1.336(9) . ?
N1 Cd1 2.324(7) 1_455 ?
O1 Cd1 2.360(6) 4_566 ?
O2 Cd1 2.332(5) 4_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 C1 98.5(2) 1_655 4_565 ?
N1 Cd1 O1 106.1(3) 1_655 4_565 ?
N1 Cd1 O2 87.5(2) 1_655 4_565 ?
N1 Cd1 O4 143.9(2) 1_655 . ?
N2 Cd1 C1 116.1(2) . 4_565 ?
N2 Cd1 N1 111.9(2) . 1_655 ?
N2 Cd1 O1 88.8(2) . 4_565 ?
N2 Cd1 O2 143.5(2) . 4_565 ?
N2 Cd1 O3 100.9(2) . . ?
N2 Cd1 O4 88.6(2) . . ?
O1 Cd1 C1 27.7(2) 4_565 4_565 ?
O1 Cd1 O4 103.6(2) 4_565 . ?
O2 Cd1 C1 27.72(19) 4_565 4_565 ?
O2 Cd1 O1 55.44(19) 4_565 4_565 ?
O2 Cd1 O4 92.79(19) 4_565 . ?
O3 Cd1 C1 134.1(2) . 4_565 ?
O3 Cd1 N1 91.3(2) . 1_655 ?
O3 Cd1 O1 155.4(2) . 4_565 ?
O3 Cd1 O2 109.52(18) . 4_565 ?
O3 Cd1 O4 54.70(18) . . ?
O4 Cd1 C1 98.3(2) . 4_565 ?
C2 C1 Cd1 174.7(5) . 4_566 ?
O1 C1 Cd1 61.9(4) . 4_566 ?
O1 C1 C2 118.7(7) . . ?
O2 C1 Cd1 60.6(4) . 4_566 ?
O2 C1 C2 118.9(7) . . ?
O2 C1 O1 122.4(7) . . ?
C3 C2 C1 119.5(7) . . ?
C3 C2 C7 119.1(7) . . ?
C7 C2 C1 121.3(7) . . ?
C4 C3 C2 121.6(9) . . ?
C5 C4 C3 120.1(9) . . ?
C4 C5 C6 119.2(8) . . ?
C5 C6 C7 122.9(8) . . ?
C5 C6 O5 118.4(7) . . ?
C7 C6 O5 118.3(7) . . ?
C2 C7 C8 125.0(6) . . ?
C6 C7 C2 117.0(7) . . ?
C6 C7 C8 117.8(7) . . ?
O3 C8 C7 114.9(6) . . ?
O4 C8 C7 121.6(7) . . ?
O4 C8 O3 123.3(7) . . ?
C10 C9 C13 119.7(9) . . ?
C10 C9 O5 115.8(8) . . ?
O5 C9 C13 124.5(8) . . ?
C11 C10 C9 118.3(9) . . ?
C10 C11 C12 121.1(9) . . ?
N1 C12 C11 119.1(10) . . ?
N1 C13 C9 121.4(7) . . ?
N2 C14 C15 124.3(7) . . ?
C14 C15 C16 119.2(7) . . ?
C15 C16 C16 122.1(8) . 3_667 ?
C17 C16 C15 116.4(6) . . ?
C17 C16 C16 121.5(7) . 3_667 ?
C18 C17 C16 120.4(6) . . ?
N2 C18 C17 122.3(6) . . ?
C12 N1 Cd1 112.7(6) . 1_455 ?
C13 N1 Cd1 126.2(5) . 1_455 ?
C13 N1 C12 120.2(8) . . ?
C14 N2 Cd1 124.7(5) . . ?
C14 N2 C18 117.3(6) . . ?
C18 N2 Cd1 117.3(5) . . ?
C1 O1 Cd1 90.3(5) . 4_566 ?
C1 O2 Cd1 91.7(5) . 4_566 ?
C8 O3 Cd1 94.8(4) . . ?
C8 O4 Cd1 86.5(4) . . ?
C9 O5 C6 121.4(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
